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MMsINC code: MMs01730292

Type: Neutral
Formula: C₁₈H₁₉N₂+

SMILES:

[nH+]1c2c(cc(cc2)C)c(NCc2ccccc2)cc1C

InChI:

InChI=1/C18H18N2/c1-13-8-9-17-16(10-13)18(11-14(2)20-17)19-12-15-6-4-3-5-7-15/h3-11H,12H2,1-2H3,(H,19,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9445 kcal/mol

Physical Properties
Molecular Weight: 263.364 g/mol	logS: -4.3007	SlogP: 4.14924	Reactive groups: 0

Topological Properties
Globularity: 0.0663605	Sterimol/B1: 2.08454	Sterimol/B2: 3.62608	Sterimol/B3: 3.66273
Sterimol/B4: 9.91075	Sterimol/L: 14.5643

Surface and Volume Properties
Accessible surface: 542.838	Positive charged surface: 336.51	Negative charged surface: 201.149	Volume: 281.375
Hydrophobic surface: 504.909	Hydrophilic surface: 37.929

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01730293
IBS-ZINC00120785